(3aS,3bR,9aR,9bS,11aS)-6-acetyl-9a,11a-dimethyl-3,3a,3b,4,5,5a,7,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinolin-1-one

C20H31NO2 — CID 58356600

IUPAC(3aS,3bR,9aR,9bS,11aS)-6-acetyl-9a,11a-dimethyl-3,3a,3b,4,5,5a,7,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinolin-1-one
SMILESCC(=O)N1CCC[C@@]2(C)C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C20H31NO2/c1-13(22)21-12-4-10-19(2)16-9-11-20(3)15(6-8-18(20)23)14(16)5-7-17(19)21/h14-17H,4-12H2,1-3H3/t14-,15-,16-,17?,19+,20-/m0/s1
InChIKeySGTYFKRKHHVQMR-UJMIGGCMSA-N
MW317.47 g/mol
LogP3.81
Rot. Bonds

About (3aS,3bR,9aR,9bS,11aS)-6-acetyl-9a,11a-dimethyl-3,3a,3b,4,5,5a,7,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinolin-1-one

(3aS,3bR,9aR,9bS,11aS)-6-acetyl-9a,11a-dimethyl-3,3a,3b,4,5,5a,7,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinolin-1-one (PubChem CID 58356600) has the molecular formula C20H31NO2 and a molecular weight of 317.47 g/mol. Its IUPAC name is (3aS,3bR,9aR,9bS,11aS)-6-acetyl-9a,11a-dimethyl-3,3a,3b,4,5,5a,7,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinolin-1-one.

Molecular Properties

Compound Name(3aS,3bR,9aR,9bS,11aS)-6-acetyl-9a,11a-dimethyl-3,3a,3b,4,5,5a,7,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinolin-1-one
PubChem CID58356600
Molecular FormulaC20H31NO2
Molecular Weight317.47 g/mol
Exact Mass317.24
IUPAC Name(3aS,3bR,9aR,9bS,11aS)-6-acetyl-9a,11a-dimethyl-3,3a,3b,4,5,5a,7,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinolin-1-one
SMILESCC(=O)N1CCC[C@@]2(C)C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C20H31NO2/c1-13(22)21-12-4-10-19(2)16-9-11-20(3)15(6-8-18(20)23)14(16)5-7-17(19)21/h14-17H,4-12H2,1-3H3/t14-,15-,16-,17?,19+,20-/m0/s1
InChIKeySGTYFKRKHHVQMR-UJMIGGCMSA-N
XLogP3.81
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.47
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aS,3bR,9aR,9bS,11aS)-6-acetyl-9a,11a-dimethyl-3,3a,3b,4,5,5a,7,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinolin-1-one with MolForge

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Related Compounds

(3aS,3bR,5aS,9aR,9bS,11aS)-6-acetyl-9a,11a-dimethyl-3,3a,3b,4,5,5a,7,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinolin-1-one
CID 58356576
(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 7060918
(8R,9S,10R,13S,14S)-4,4,10,13-tetramethyl-2,3,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 141235300
(3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-3,3a,3b,4,5,5a,7,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]thiochromen-1-one
CID 101150541
(3aS,3bR,9aR,9bR,11aS)-6,9a,11a-trimethyl-1,7-dioxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-8-carbonitrile
CID 57001518
(3S,5S,8S,9R,10S,13S,14S)-3-acetyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 7056542
(3S,5S,8R,9S,10S,13S,14R)-3-acetyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 11868836
2,7,16-trimethyl-4-oxa-7-azatetracyclo[9.7.0.02,8.012,16]octadecane-6,15-dione
CID 76532799
(3R,4R,5S,8R,9S,10R,13S,14S)-3,4-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 102402829
(3R,4R,5R,8R,9S,10R,13S,14S)-3,4-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 11109560
(1S,2S,5S,9S,10R,13S)-20-acetyl-5-methyl-20-azapentacyclo[11.4.3.01,13.02,10.05,9]icosane-6,15-dione
CID 139604398
(1Z,3aS,3bS,9aR,9bR,11aS)-1-(1-bromoethylidene)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
CID 69437291

Frequently Asked Questions

What is the IUPAC name of (3aS,3bR,9aR,9bS,11aS)-6-acetyl-9a,11a-dimethyl-3,3a,3b,4,5,5a,7,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinolin-1-one?
The IUPAC name of (3aS,3bR,9aR,9bS,11aS)-6-acetyl-9a,11a-dimethyl-3,3a,3b,4,5,5a,7,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinolin-1-one (CID 58356600) is (3aS,3bR,9aR,9bS,11aS)-6-acetyl-9a,11a-dimethyl-3,3a,3b,4,5,5a,7,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinolin-1-one.
What is the SMILES notation for (3aS,3bR,9aR,9bS,11aS)-6-acetyl-9a,11a-dimethyl-3,3a,3b,4,5,5a,7,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinolin-1-one?
The canonical SMILES for (3aS,3bR,9aR,9bS,11aS)-6-acetyl-9a,11a-dimethyl-3,3a,3b,4,5,5a,7,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinolin-1-one is CC(=O)N1CCC[C@@]2(C)C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (3aS,3bR,9aR,9bS,11aS)-6-acetyl-9a,11a-dimethyl-3,3a,3b,4,5,5a,7,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinolin-1-one?
The InChIKey is SGTYFKRKHHVQMR-UJMIGGCMSA-N. The full InChI is InChI=1S/C20H31NO2/c1-13(22)21-12-4-10-19(2)16-9-11-20(3)15(6-8-18(20)23)14(16)5-7-17(19)21/h14-17H,4-12H2,1-3H3/t14-,15-,16-,17?,19+,20-/m0/s1.
What are the key properties of (3aS,3bR,9aR,9bS,11aS)-6-acetyl-9a,11a-dimethyl-3,3a,3b,4,5,5a,7,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinolin-1-one?
(3aS,3bR,9aR,9bS,11aS)-6-acetyl-9a,11a-dimethyl-3,3a,3b,4,5,5a,7,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinolin-1-one has a molecular weight of 317.47 g/mol, XLogP of 3.81, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bR,9aR,9bS,11aS)-6-acetyl-9a,11a-dimethyl-3,3a,3b,4,5,5a,7,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinolin-1-one is sourced from PubChem (CID 58356600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).